1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-1-methylpyrazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone

C23H28N10O — CID 122181419

IUPAC1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-1-methylpyrazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCC(c2cc(-c3cnc(N)c(-n4nnc5ccccc54)n3)n(C)n2)CC1
InChIInChI=1S/C23H28N10O/c1-30(2)14-21(34)32-10-8-15(9-11-32)17-12-20(31(3)28-17)18-13-25-22(24)23(26-18)33-19-7-5-4-6-16(19)27-29-33/h4-7,12-13,15H,8-11,14H2,1-3H3,(H2,24,25)
InChIKeyGDCXQTWGESMOSP-UHFFFAOYSA-N
MW460.55 g/mol
LogP1.46
Rot. Bonds5

About 1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-1-methylpyrazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone

1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-1-methylpyrazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 122181419) has the molecular formula C23H28N10O and a molecular weight of 460.55 g/mol. Its IUPAC name is 1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-1-methylpyrazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-1-methylpyrazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
PubChem CID122181419
Molecular FormulaC23H28N10O
Molecular Weight460.55 g/mol
Exact Mass460.24
IUPAC Name1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-1-methylpyrazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCC(c2cc(-c3cnc(N)c(-n4nnc5ccccc54)n3)n(C)n2)CC1
InChIInChI=1S/C23H28N10O/c1-30(2)14-21(34)32-10-8-15(9-11-32)17-12-20(31(3)28-17)18-13-25-22(24)23(26-18)33-19-7-5-4-6-16(19)27-29-33/h4-7,12-13,15H,8-11,14H2,1-3H3,(H2,24,25)
InChIKeyGDCXQTWGESMOSP-UHFFFAOYSA-N
XLogP1.46
TPSA123.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-1-methylpyrazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-1-methylpyrazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone (CID 122181419) is 1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-1-methylpyrazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-1-methylpyrazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-1-methylpyrazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone is CN(C)CC(=O)N1CCC(c2cc(-c3cnc(N)c(-n4nnc5ccccc54)n3)n(C)n2)CC1.
What is the InChIKey of 1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-1-methylpyrazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The InChIKey is GDCXQTWGESMOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N10O/c1-30(2)14-21(34)32-10-8-15(9-11-32)17-12-20(31(3)28-17)18-13-25-22(24)23(26-18)33-19-7-5-4-6-16(19)27-29-33/h4-7,12-13,15H,8-11,14H2,1-3H3,(H2,24,25).
What are the key properties of 1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-1-methylpyrazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-1-methylpyrazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 460.55 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]-1-methylpyrazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 122181419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).